1-(1,6-dipropyl-2H-pyridin-5-yl)-2,2,2-trifluoroethanone

C13H18F3NO — CID 102429593

IUPAC1-(1,6-dipropyl-2H-pyridin-5-yl)-2,2,2-trifluoroethanone
SMILESCCCC1=C(C(=O)C(F)(F)F)C=CCN1CCC
InChIInChI=1S/C13H18F3NO/c1-3-6-11-10(12(18)13(14,15)16)7-5-9-17(11)8-4-2/h5,7H,3-4,6,8-9H2,1-2H3
InChIKeyBUSMWUJRJXJXHL-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.45
Rot. Bonds5

About 1-(1,6-dipropyl-2H-pyridin-5-yl)-2,2,2-trifluoroethanone

1-(1,6-dipropyl-2H-pyridin-5-yl)-2,2,2-trifluoroethanone (PubChem CID 102429593) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-(1,6-dipropyl-2H-pyridin-5-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1,6-dipropyl-2H-pyridin-5-yl)-2,2,2-trifluoroethanone
PubChem CID102429593
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name1-(1,6-dipropyl-2H-pyridin-5-yl)-2,2,2-trifluoroethanone
SMILESCCCC1=C(C(=O)C(F)(F)F)C=CCN1CCC
InChIInChI=1S/C13H18F3NO/c1-3-6-11-10(12(18)13(14,15)16)7-5-9-17(11)8-4-2/h5,7H,3-4,6,8-9H2,1-2H3
InChIKeyBUSMWUJRJXJXHL-UHFFFAOYSA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,6-dipropyl-2H-pyridin-5-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1,6-dipropyl-2H-pyridin-5-yl)-2,2,2-trifluoroethanone (CID 102429593) is 1-(1,6-dipropyl-2H-pyridin-5-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1,6-dipropyl-2H-pyridin-5-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1,6-dipropyl-2H-pyridin-5-yl)-2,2,2-trifluoroethanone is CCCC1=C(C(=O)C(F)(F)F)C=CCN1CCC.
What is the InChIKey of 1-(1,6-dipropyl-2H-pyridin-5-yl)-2,2,2-trifluoroethanone?
The InChIKey is BUSMWUJRJXJXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-3-6-11-10(12(18)13(14,15)16)7-5-9-17(11)8-4-2/h5,7H,3-4,6,8-9H2,1-2H3.
What are the key properties of 1-(1,6-dipropyl-2H-pyridin-5-yl)-2,2,2-trifluoroethanone?
1-(1,6-dipropyl-2H-pyridin-5-yl)-2,2,2-trifluoroethanone has a molecular weight of 261.29 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,6-dipropyl-2H-pyridin-5-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 102429593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).